Pyruvic acid (PA) is abundant in the atmosphere and is mainly formed from the oxidation of isoprene emitted from trees. There is still a lack of fundamental mechanistic understanding of the PA degradation processes which are believed to either go through a thermal or photochemical pathway. It can undergo photodecarboxylation through absorption of actinic UV radiation around 300-380 nm, producing acetaldehyde as one of the major products. The other degradation products contribute to the total concentration of aerosols which impact atmospheric chemistry. In this work, several thermal decomposition and photodegradation pathways were explored including five leading to vinyl alcohol, three producing acetaldehyde, and one yielding acetic acid using a variety of electronic structure methods. The solvation model based on density was used to study the influence of water on these routes.

Computational study of the photodegradation and thermal decomposition channels of gas-phase and aqueous pyruvic acid

2019 Fall National Meeting

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